#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:04:13 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130693.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130693
loop_
_publ_author_name
'Abe, Tsukasa'
'Horiuchi, Shinnosuke'
'Hiraoka, Shuichi'
_publ_section_title
;
 Kinetically controlled narcissistic self-sorting of Pd(ii)-linked
 self-assemblies from structurally similar tritopic ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04496J
_journal_year                    2022
_chemical_formula_sum            'C56.5 H69.5 B3.5 F14 N12.5 O5 Pd2'
_chemical_formula_weight         1520.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.368(3)
_cell_angle_beta                 91.608(3)
_cell_angle_gamma                110.971(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3891(4)
_cell_length_b                   14.7381(5)
_cell_length_c                   21.5181(7)
_cell_measurement_reflns_used    13863
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      69.6120
_cell_measurement_theta_min      3.2590
_cell_volume                     3616.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.1685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.575
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74108
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1543
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13338
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+3.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11098
_reflns_number_total             13338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04496j2.cif
_cod_data_source_block           20220120_Exp016_auto_sq
_cod_original_formula_sum        'C56.50 H69.50 B3.50 F14 N12.50 O5 Pd2'
_cod_database_code               7130693
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.93388(3) 0.82842(3) 0.28237(2) 0.04546(11) Uani 1 1 d . . . . .
Pd2 Pd 0.26375(2) 0.40755(2) 0.14147(2) 0.02955(9) Uani 1 1 d . . . . .
N1A N 0.8669(3) 0.9163(3) 0.24366(18) 0.0503(10) Uani 1 1 d . . . . .
C2A C 0.7751(4) 0.8785(3) 0.1999(2) 0.0454(10) Uani 1 1 d . . . . .
H2A H 0.737358 0.808983 0.189572 0.055 Uiso 1 1 calc R U . . .
C3A C 0.7347(4) 0.9381(3) 0.1696(2) 0.0476(11) Uani 1 1 d . . . . .
C4A C 0.7906(5) 1.0399(4) 0.1863(3) 0.0633(14) Uani 1 1 d . . . . .
H4A H 0.766539 1.083127 0.165754 0.076 Uiso 1 1 calc R U . . .
C5A C 0.8810(5) 1.0772(4) 0.2329(3) 0.0708(17) Uani 1 1 d . . . . .
H5A H 0.917399 1.146411 0.245840 0.085 Uiso 1 1 calc R U . . .
C6A C 0.9176(4) 1.0157(4) 0.2601(2) 0.0629(15) Uani 1 1 d . . . . .
H6A H 0.980704 1.042536 0.291778 0.075 Uiso 1 1 calc R U . . .
N7A N 0.2532(3) 0.5288(2) 0.11143(14) 0.0323(7) Uani 1 1 d . . . . .
C8A C 0.3484(3) 0.6090(3) 0.10935(17) 0.0328(8) Uani 1 1 d . . . . .
H8A H 0.421630 0.610264 0.124693 0.039 Uiso 1 1 calc R U . . .
C9A C 0.3431(3) 0.6897(3) 0.08567(19) 0.0335(8) Uani 1 1 d . . . . .
C10A C 0.2343(3) 0.6872(3) 0.06509(19) 0.0372(9) Uani 1 1 d . . . . .
H10A H 0.227106 0.741762 0.049116 0.045 Uiso 1 1 calc R U . . .
C11A C 0.1369(3) 0.6050(3) 0.06803(19) 0.0389(9) Uani 1 1 d . . . . .
H11A H 0.062318 0.602703 0.054120 0.047 Uiso 1 1 calc R U . . .
C12A C 0.1485(3) 0.5267(3) 0.09121(18) 0.0355(8) Uani 1 1 d . . . . .
H12A H 0.081503 0.470077 0.092996 0.043 Uiso 1 1 calc R U . . .
C13A C 0.6380(4) 0.8924(3) 0.1185(2) 0.0420(9) Uani 1 1 d . . . . .
C14A C 0.5407(3) 0.8119(3) 0.1267(2) 0.0373(9) Uani 1 1 d . . . . .
H14A H 0.536341 0.784028 0.164070 0.045 Uiso 1 1 calc R U . . .
C15A C 0.4499(3) 0.7730(3) 0.07917(19) 0.0345(8) Uani 1 1 d . . . . .
C16A C 0.4591(3) 0.8140(3) 0.02423(19) 0.0358(8) Uani 1 1 d . . . . .
H16A H 0.396747 0.787357 -0.007888 0.043 Uiso 1 1 calc R U . . .
C17A C 0.5577(3) 0.8934(3) 0.0151(2) 0.0371(9) Uani 1 1 d . . . . .
C18A C 0.6457(4) 0.9326(3) 0.0640(2) 0.0425(10) Uani 1 1 d . . . . .
H18A H 0.712398 0.988122 0.059817 0.051 Uiso 1 1 calc R U . . .
C19A C 0.5684(3) 0.9307(3) -0.0460(2) 0.0376(9) Uani 1 1 d . . . . .
C20A C 0.4890(4) 0.8848(4) -0.0972(3) 0.0627(15) Uani 1 1 d . . . . .
H20A H 0.422889 0.828452 -0.093561 0.075 Uiso 1 1 calc R U . . .
N21A N 0.5038(5) 0.9194(5) -0.1543(3) 0.0888(17) Uani 1 1 d . . . . .
C22A C 0.6014(5) 1.0023(4) -0.1561(3) 0.0622(14) Uani 1 1 d . . . . .
H22A H 0.614063 1.027066 -0.194721 0.075 Uiso 1 1 calc R U . . .
C23A C 0.6612(4) 1.0132(3) -0.0547(2) 0.0507(11) Uani 1 1 d . . . . .
H23A H 0.717197 1.046543 -0.019890 0.061 Uiso 1 1 calc R U . . .
C24A C 0.6772(4) 1.0485(3) -0.1079(2) 0.0521(12) Uani 1 1 d . . . . .
H24A H 0.742101 1.106074 -0.111090 0.063 Uiso 1 1 calc R U . . .
N1B N 0.8472(3) 0.8463(3) 0.35892(16) 0.0435(8) Uani 1 1 d . . . . .
C2B C 0.7425(4) 0.7806(3) 0.36580(19) 0.0431(10) Uani 1 1 d . . . . .
H2B H 0.709279 0.723344 0.334589 0.052 Uiso 1 1 calc R U . . .
C3B C 0.6808(4) 0.7936(3) 0.4174(2) 0.0466(11) Uani 1 1 d . . . . .
C4B C 0.7302(5) 0.8799(4) 0.4619(2) 0.0605(14) Uani 1 1 d . . . . .
H4B H 0.689974 0.891734 0.497238 0.073 Uiso 1 1 calc R U . . .
C5B C 0.8384(5) 0.9480(4) 0.4540(2) 0.0635(15) Uani 1 1 d . . . . .
H5B H 0.873304 1.006499 0.484025 0.076 Uiso 1 1 calc R U . . .
C6B C 0.8939(4) 0.9294(4) 0.4021(2) 0.0544(12) Uani 1 1 d . . . . .
H6B H 0.967360 0.976305 0.396271 0.065 Uiso 1 1 calc R U . . .
N7B N 0.2275(3) 0.4592(2) 0.22781(15) 0.0333(7) Uani 1 1 d . . . . .
C8B C 0.3123(3) 0.5115(3) 0.27366(18) 0.0347(8) Uani 1 1 d . . . . .
H8B H 0.390945 0.527156 0.264655 0.042 Uiso 1 1 calc R U . . .
C9B C 0.2878(4) 0.5435(3) 0.33430(19) 0.0377(9) Uani 1 1 d . . . . .
C10B C 0.1707(4) 0.5204(3) 0.3452(2) 0.0427(9) Uani 1 1 d . . . . .
H10B H 0.150187 0.541128 0.385606 0.051 Uiso 1 1 calc R U . . .
C11B C 0.0853(4) 0.4677(3) 0.2974(2) 0.0462(10) Uani 1 1 d . . . . .
H11B H 0.005931 0.452036 0.304712 0.055 Uiso 1 1 calc R U . . .
C12B C 0.1152(3) 0.4382(3) 0.23994(19) 0.0390(9) Uani 1 1 d . . . . .
H12B H 0.055704 0.401822 0.207292 0.047 Uiso 1 1 calc R U . . .
C13B C 0.5688(4) 0.7177(3) 0.4262(2) 0.0453(10) Uani 1 1 d . . . . .
C14B C 0.4855(4) 0.6658(3) 0.37539(19) 0.0404(9) Uani 1 1 d . . . . .
H14B H 0.501040 0.678818 0.333927 0.048 Uiso 1 1 calc R U . . .
C15B C 0.3808(4) 0.5958(3) 0.38552(19) 0.0399(9) Uani 1 1 d . . . . .
C16B C 0.3608(4) 0.5748(3) 0.44595(19) 0.0430(10) Uani 1 1 d . . . . .
H16B H 0.289416 0.526159 0.452770 0.052 Uiso 1 1 calc R U . . .
C17B C 0.4434(4) 0.6236(3) 0.4968(2) 0.0460(10) Uani 1 1 d . . . . .
C18B C 0.5464(4) 0.6954(3) 0.4862(2) 0.0477(10) Uani 1 1 d . . . . .
H18B H 0.602768 0.730098 0.520641 0.057 Uiso 1 1 calc R U . . .
C19B C 0.4221(4) 0.5986(4) 0.5605(2) 0.0459(10) Uani 1 1 d . U . . .
C22B C 0.3774(5) 0.5476(5) 0.6755(3) 0.0665(15) Uani 1 1 d . U . . .
H22B H 0.365323 0.528667 0.715885 0.080 Uiso 1 1 calc R U . A 1
C20B C 0.4536(6) 0.6730(5) 0.6145(3) 0.0521(17) Uani 0.717(6) 1 d . . P B 1
H20B H 0.491809 0.740169 0.610595 0.063 Uiso 0.717(6) 1 calc R U P B 1
N21B N 0.4282(6) 0.6469(6) 0.6732(3) 0.077(2) Uani 0.717(6) 1 d . . P B 1
C23B C 0.3445(7) 0.4770(6) 0.6258(3) 0.0555(18) Uani 0.717(6) 1 d . . P B 1
H23B H 0.307165 0.409933 0.630100 0.067 Uiso 0.717(6) 1 calc R U P B 1
C24B C 0.3656(7) 0.5032(6) 0.5694(3) 0.0593(19) Uani 0.717(6) 1 d . . P B 1
H24B H 0.339992 0.453045 0.533281 0.071 Uiso 0.717(6) 1 calc R U P B 1
C20C C 0.5064(16) 0.5931(13) 0.5995(7) 0.050(4) Uani 0.283(6) 1 d . U P B 2
H20C H 0.581577 0.608197 0.584944 0.060 Uiso 0.283(6) 1 calc R U P B 2
N21C N 0.4917(15) 0.5675(12) 0.6581(7) 0.063(4) Uani 0.283(6) 1 d . U P B 2
C23C C 0.300(2) 0.541(2) 0.6395(9) 0.084(7) Uani 0.283(6) 1 d . U P B 2
H23C H 0.223417 0.515072 0.652017 0.100 Uiso 0.283(6) 1 calc R U P B 2
C24C C 0.3124(17) 0.5685(17) 0.5805(8) 0.069(5) Uani 0.283(6) 1 d . U P B 2
H24C H 0.247734 0.566604 0.554819 0.082 Uiso 0.283(6) 1 calc R U P B 2
N1C N 1.0248(4) 0.8136(5) 0.2056(2) 0.0893(19) Uani 1 1 d D U . . .
C1CB C 0.9508(4) 0.7535(4) 0.1481(2) 0.0578(13) Uani 1 1 d . U . . .
H1CD H 0.878413 0.707479 0.160153 0.069 Uiso 1 1 calc R U . . .
H1CE H 0.933207 0.796810 0.122299 0.069 Uiso 1 1 calc R U . . .
H1CF H 0.991885 0.716405 0.123904 0.069 Uiso 1 1 calc R U . . .
C1CA C 1.0783(7) 0.9237(7) 0.1798(4) 0.062(3) Uani 0.612(11) 1 d . U P C 1
H1CA H 1.014014 0.943246 0.167659 0.075 Uiso 0.612(11) 1 calc R U P C 1
H1CB H 1.129721 0.973819 0.213530 0.075 Uiso 0.612(11) 1 calc R U P C 1
H1CC H 1.122080 0.917408 0.143180 0.075 Uiso 0.612(11) 1 calc R U P C 1
C2CA C 1.1236(7) 0.7950(8) 0.2210(5) 0.068(3) Uani 0.612(11) 1 d D U P C 1
H2CA H 1.183075 0.852424 0.247734 0.081 Uiso 0.612(11) 1 calc R U P C 1
H2CB H 1.157648 0.773882 0.183044 0.081 Uiso 0.612(11) 1 calc R U P C 1
C3CA C 1.0690(10) 0.7120(8) 0.2568(6) 0.071(3) Uani 0.612(11) 1 d D U P C 1
H3CA H 1.129019 0.686980 0.269667 0.086 Uiso 0.612(11) 1 calc R U P C 1
H3CB H 1.008594 0.657598 0.228339 0.086 Uiso 0.612(11) 1 calc R U P C 1
C1CC C 1.1233(11) 0.8795(11) 0.2070(7) 0.058(4) Uani 0.388(11) 1 d . U P C 2
H1CG H 1.153519 0.907918 0.250851 0.069 Uiso 0.388(11) 1 calc R U P C 2
H1CH H 1.175970 0.850854 0.186338 0.069 Uiso 0.388(11) 1 calc R U P C 2
H1CI H 1.117292 0.931259 0.184733 0.069 Uiso 0.388(11) 1 calc R U P C 2
C2CB C 1.066(2) 0.7288(17) 0.2272(8) 0.097(7) Uani 0.388(11) 1 d D U P C 2
H2CC H 1.001358 0.665096 0.213971 0.116 Uiso 0.388(11) 1 calc R U P C 2
H2CD H 1.131021 0.726488 0.201732 0.116 Uiso 0.388(11) 1 calc R U P C 2
C3CB C 1.1063(12) 0.7318(13) 0.2961(8) 0.069(4) Uani 0.388(11) 1 d D U P C 2
H3CC H 1.114173 0.669509 0.303283 0.083 Uiso 0.388(11) 1 calc R U P C 2
H3CD H 1.178756 0.788362 0.311618 0.083 Uiso 0.388(11) 1 calc R U P C 2
N4C N 1.0097(4) 0.7436(4) 0.3203(3) 0.0800(15) Uani 1 1 d D U . . .
C4CA C 1.1049(10) 0.8057(9) 0.3668(5) 0.077(3) Uani 0.612(11) 1 d . U P C 1
H4CA H 1.153617 0.863044 0.349269 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CB H 1.073539 0.827908 0.404835 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CC H 1.151680 0.767856 0.377460 0.092 Uiso 0.612(11) 1 calc R U P C 1
C4CB C 0.921(2) 0.6485(18) 0.3371(12) 0.077(7) Uani 0.612(11) 1 d . U P C 1
H4CD H 0.862715 0.615062 0.301356 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CE H 0.961046 0.604984 0.346649 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CF H 0.882906 0.665036 0.374024 0.092 Uiso 0.612(11) 1 calc R U P C 1
C4CC C 1.0455(13) 0.7857(12) 0.4012(6) 0.061(4) Uani 0.388(11) 1 d . U P C 2
H4CG H 1.105495 0.851945 0.408044 0.073 Uiso 0.388(11) 1 calc R U P C 2
H4CH H 0.976337 0.787713 0.421455 0.073 Uiso 0.388(11) 1 calc R U P C 2
H4CI H 1.074759 0.740905 0.419522 0.073 Uiso 0.388(11) 1 calc R U P C 2
C4CD C 0.932(4) 0.658(3) 0.3334(18) 0.079(11) Uani 0.388(11) 1 d . U P C 2
H4CJ H 0.864527 0.670159 0.350481 0.094 Uiso 0.388(11) 1 calc R U P C 2
H4CK H 0.905836 0.609105 0.294722 0.094 Uiso 0.388(11) 1 calc R U P C 2
H4CL H 0.967993 0.633083 0.364546 0.094 Uiso 0.388(11) 1 calc R U P C 2
N1D N 0.2992(3) 0.3516(2) 0.05394(16) 0.0393(8) Uani 1 1 d . U . . .
C1DA C 0.4184(17) 0.3980(16) 0.0422(10) 0.049(4) Uani 0.454(17) 1 d . U P D 1
H1DA H 0.436592 0.468673 0.043333 0.059 Uiso 0.454(17) 1 calc R U P D 1
H1DB H 0.468611 0.388392 0.074555 0.059 Uiso 0.454(17) 1 calc R U P D 1
H1DC H 0.431351 0.368570 0.000551 0.059 Uiso 0.454(17) 1 calc R U P D 1
C1DB C 0.2227(13) 0.3656(14) -0.0002(7) 0.051(3) Uani 0.454(17) 1 d . U P D 1
H1DD H 0.140559 0.334641 0.006542 0.061 Uiso 0.454(17) 1 calc R U P D 1
H1DE H 0.241727 0.436118 -0.000242 0.061 Uiso 0.454(17) 1 calc R U P D 1
H1DF H 0.237924 0.334828 -0.040818 0.061 Uiso 0.454(17) 1 calc R U P D 1
C2DA C 0.2574(14) 0.2451(8) 0.0539(6) 0.053(3) Uani 0.454(17) 1 d . U P D 1
H2DA H 0.172901 0.216978 0.041401 0.063 Uiso 0.454(17) 1 calc R U P D 1
H2DB H 0.295466 0.215164 0.021510 0.063 Uiso 0.454(17) 1 calc R U P D 1
C1DC C 0.4041(15) 0.4223(11) 0.0287(8) 0.042(3) Uani 0.546(17) 1 d . U P D 2
H1DG H 0.470621 0.444822 0.060353 0.051 Uiso 0.546(17) 1 calc R U P D 2
H1DH H 0.422404 0.388582 -0.009929 0.051 Uiso 0.546(17) 1 calc R U P D 2
H1DI H 0.386965 0.479127 0.019369 0.051 Uiso 0.546(17) 1 calc R U P D 2
C1DD C 0.2040(10) 0.3201(10) 0.0073(6) 0.046(3) Uani 0.546(17) 1 d . U P D 2
H1DJ H 0.135472 0.274298 0.022906 0.056 Uiso 0.546(17) 1 calc R U P D 2
H1DK H 0.187742 0.377305 -0.001915 0.056 Uiso 0.546(17) 1 calc R U P D 2
H1DL H 0.223181 0.286760 -0.031214 0.056 Uiso 0.546(17) 1 calc R U P D 2
C2DB C 0.3351(13) 0.2654(8) 0.0657(5) 0.053(3) Uani 0.546(17) 1 d . U P D 2
H2DC H 0.319815 0.217662 0.026083 0.064 Uiso 0.546(17) 1 calc R U P D 2
H2DD H 0.419480 0.290742 0.078212 0.064 Uiso 0.546(17) 1 calc R U P D 2
C3D C 0.2772(7) 0.2186(4) 0.1113(3) 0.0801(17) Uani 1 1 d . U . . .
H3DA H 0.356455 0.217066 0.113492 0.096 Uiso 1 1 calc R U . D 1
H3DB H 0.222462 0.150421 0.111166 0.096 Uiso 1 1 calc R U . D 1
N4D N 0.2668(3) 0.2795(2) 0.16915(17) 0.0409(8) Uani 1 1 d . U . . .
C4DA C 0.3635(5) 0.2974(4) 0.2161(3) 0.0709(17) Uani 1 1 d . U . . .
H4DA H 0.355316 0.338307 0.254560 0.085 Uiso 1 1 calc R U . . .
H4DB H 0.362691 0.234374 0.226039 0.085 Uiso 1 1 calc R U . . .
H4DC H 0.437014 0.331557 0.199155 0.085 Uiso 1 1 calc R U . . .
C4DB C 0.1572(5) 0.2243(4) 0.1945(3) 0.0727(17) Uani 1 1 d . U . . .
H4DD H 0.147582 0.263285 0.233454 0.087 Uiso 1 1 calc R U . . .
H4DE H 0.091890 0.211301 0.163424 0.087 Uiso 1 1 calc R U . . .
H4DF H 0.159382 0.161646 0.203536 0.087 Uiso 1 1 calc R U . . .
B1 B 0.6258(4) 0.5946(4) 0.1869(2) 0.0402(10) Uani 1 1 d D . . . .
F1 F 0.7310(2) 0.6015(3) 0.21274(16) 0.0759(10) Uani 1 1 d D . . . .
F2 F 0.5483(3) 0.5003(2) 0.17894(15) 0.0705(9) Uani 1 1 d D . . . .
F3 F 0.6380(2) 0.6289(2) 0.13044(12) 0.0545(7) Uani 1 1 d D . . . .
F4 F 0.5832(3) 0.6526(3) 0.22762(15) 0.0775(10) Uani 1 1 d D . . . .
B2 B 0.0935(4) 0.7756(4) -0.0645(3) 0.0450(11) Uani 1 1 d . . . . .
F5 F 0.0661(3) 0.7653(3) -0.00210(16) 0.0845(11) Uani 1 1 d . . . . .
F6 F 0.0697(3) 0.8553(2) -0.07539(18) 0.0811(10) Uani 1 1 d . . . . .
F7 F 0.0240(3) 0.6939(2) -0.10418(18) 0.0817(10) Uani 1 1 d . . . . .
F8 F 0.2090(2) 0.7934(3) -0.06881(16) 0.0755(10) Uani 1 1 d . . . . .
B3 B 1.2540(7) 1.0855(7) 0.3465(3) 0.095(2) Uani 1 1 d D U . . .
F9A F 1.1451(7) 1.0270(9) 0.3442(4) 0.131(4) Uani 0.600(10) 1 d D U P E 1
F10A F 1.2570(13) 1.1884(7) 0.3640(7) 0.203(5) Uani 0.600(10) 1 d D U P E 1
F11A F 1.2921(9) 1.0858(7) 0.2896(3) 0.112(3) Uani 0.600(10) 1 d D U P E 1
F12A F 1.3231(10) 1.0824(11) 0.3916(5) 0.137(4) Uani 0.600(10) 1 d D U P E 1
F9B F 1.1503(12) 1.0427(16) 0.3729(8) 0.163(7) Uani 0.400(10) 1 d D U P E 2
F10B F 1.2838(13) 1.0004(11) 0.3179(8) 0.162(6) Uani 0.400(10) 1 d D U P E 2
F11B F 1.2326(17) 1.1234(14) 0.2998(7) 0.171(7) Uani 0.400(10) 1 d D U P E 2
F12B F 1.3323(14) 1.1335(11) 0.3914(7) 0.129(7) Uani 0.400(10) 1 d D U P E 2
B4 B 0.0029(18) 0.5135(18) 0.4930(9) 0.166(5) Uani 0.5 1 d D U P F -1
F13 F 0.0946(14) 0.4890(17) 0.5050(8) 0.202(5) Uani 0.5 1 d D U P F -1
F14 F -0.0427(9) 0.4827(11) 0.4336(5) 0.146(4) Uani 0.5 1 d D U P F -1
F15 F -0.0528(15) 0.5534(15) 0.5331(7) 0.201(6) Uani 0.5 1 d D U P F -1
F16 F 0.0809(11) 0.6048(12) 0.4842(6) 0.176(4) Uani 0.5 1 d D U P F -1
C1S C 0.2343(6) 0.6059(5) 0.8392(3) 0.0778(17) Uani 1 1 d D . . . .
H1SA H 0.311794 0.656384 0.839937 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.220466 0.555211 0.801804 0.093 Uiso 1 1 calc R U . . .
H1SC H 0.175838 0.636211 0.837909 0.093 Uiso 1 1 calc R U . . .
N1S N 0.2266(4) 0.5606(4) 0.8961(3) 0.0761(15) Uani 1 1 d D . . . .
O1S O 0.3137(5) 0.5908(4) 0.9337(2) 0.0968(15) Uani 1 1 d D . . . .
O2S O 0.1368(4) 0.4966(3) 0.9029(3) 0.1097(19) Uani 1 1 d D . . . .
C2S C -0.0100(15) 1.0301(12) -0.0446(6) 0.068(4) Uani 0.5 1 d D . P G -1
H2SA H 0.066867 1.079052 -0.047984 0.082 Uiso 0.5 1 calc R U P G -1
H2SB H -0.029142 0.975902 -0.080303 0.082 Uiso 0.5 1 calc R U P G -1
H2SC H -0.068017 1.061044 -0.044931 0.082 Uiso 0.5 1 calc R U P G -1
N2S N -0.0095(12) 0.9910(11) 0.0154(5) 0.059(4) Uani 0.5 1 d D . P G -1
O3S O 0.0837(7) 1.0225(6) 0.0483(5) 0.082(3) Uani 0.5 1 d D . P G -1
O4S O -0.0978(6) 0.9293(5) 0.0277(4) 0.075(2) Uani 0.5 1 d D . P G -1
C3S C 0.5076(17) 0.9758(14) 0.3435(10) 0.341(12) Uani 1 1 d D U . . .
H3SA H 0.591614 1.001347 0.354496 0.409 Uiso 1 1 calc R U . . .
H3SB H 0.486977 1.022986 0.322665 0.409 Uiso 1 1 calc R U . . .
H3SC H 0.467152 0.966344 0.381878 0.409 Uiso 1 1 calc R U . . .
N3S N 0.4736(11) 0.8817(9) 0.3009(5) 0.174(5) Uani 1 1 d D U . . .
O6S O 0.3823(6) 0.8267(9) 0.2765(5) 0.200(5) Uani 1 1 d D U . . .
O7S O 0.5574(8) 0.8630(7) 0.2910(4) 0.165(3) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Pd1 N1B 87.62(16) . . ?
N1A Pd1 N4C 177.1(2) . . ?
N1B Pd1 N4C 94.3(2) . . ?
N1A Pd1 N1C 92.2(2) . . ?
N1B Pd1 N1C 178.59(18) . . ?
N4C Pd1 N1C 85.9(3) . . ?
N7B Pd2 N7A 88.24(13) . . ?
N7B Pd2 N1D 178.67(13) . . ?
N7A Pd2 N1D 92.98(13) . . ?
N7B Pd2 N4D 92.85(14) . . ?
N7A Pd2 N4D 177.06(13) . . ?
N1D Pd2 N4D 85.91(14) . . ?
C2A N1A C6A 118.9(4) . . ?
C2A N1A Pd1 121.5(3) . . ?
C6A N1A Pd1 119.6(3) . . ?
N1A C2A C3A 121.8(4) . . ?
N1A C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A C4A 117.9(4) . . ?
C2A C3A C13A 119.7(4) . . ?
C4A C3A C13A 122.4(4) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C6A C5A C4A 120.0(5) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N1A 121.9(4) . . ?
C5A C6A H6A 119.1 . . ?
N1A C6A H6A 119.1 . . ?
C12A N7A C8A 119.7(3) . . ?
C12A N7A Pd2 118.6(2) . . ?
C8A N7A Pd2 121.6(3) . . ?
N7A C8A C9A 122.2(3) . . ?
N7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C8A C9A C10A 117.8(3) . . ?
C8A C9A C15A 120.8(3) . . ?
C10A C9A C15A 121.3(3) . . ?
C11A C10A C9A 119.7(4) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C12A C11A C10A 119.5(4) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
N7A C12A C11A 121.1(3) . . ?
N7A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C18A C13A C14A 120.9(4) . . ?
C18A C13A C3A 119.0(4) . . ?
C14A C13A C3A 120.1(4) . . ?
C13A C14A C15A 119.0(4) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C16A C15A C14A 119.5(3) . . ?
C16A C15A C9A 118.8(3) . . ?
C14A C15A C9A 121.7(4) . . ?
C15A C16A C17A 121.8(4) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
C18A C17A C16A 117.5(4) . . ?
C18A C17A C19A 122.1(4) . . ?
C16A C17A C19A 120.3(4) . . ?
C13A C18A C17A 121.3(4) . . ?
C13A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C20A C19A C23A 116.1(4) . . ?
C20A C19A C17A 122.5(4) . . ?
C23A C19A C17A 121.3(4) . . ?
C19A C20A N21A 121.1(5) . . ?
C19A C20A H20A 119.5 . . ?
N21A C20A H20A 119.5 . . ?
C22A N21A C20A 116.3(5) . . ?
C24A C22A N21A 123.9(5) . . ?
C24A C22A H22A 118.1 . . ?
N21A C22A H22A 118.1 . . ?
C24A C23A C19A 124.4(5) . . ?
C24A C23A H23A 117.8 . . ?
C19A C23A H23A 117.8 . . ?
C22A C24A C23A 118.2(4) . . ?
C22A C24A H24A 120.9 . . ?
C23A C24A H24A 120.9 . . ?
C2B N1B C6B 119.6(4) . . ?
C2B N1B Pd1 121.6(3) . . ?
C6B N1B Pd1 118.7(3) . . ?
N1B C2B C3B 122.0(4) . . ?
N1B C2B H2B 119.0 . . ?
C3B C2B H2B 119.0 . . ?
C2B C3B C4B 117.9(4) . . ?
C2B C3B C13B 121.3(4) . . ?
C4B C3B C13B 120.8(4) . . ?
C5B C4B C3B 119.6(5) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C6B C5B C4B 118.9(4) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
N1B C6B C5B 122.0(4) . . ?
N1B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
C8B N7B C12B 119.4(3) . . ?
C8B N7B Pd2 121.5(3) . . ?
C12B N7B Pd2 119.1(3) . . ?
N7B C8B C9B 121.8(4) . . ?
N7B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C8B C9B C10B 117.2(4) . . ?
C8B C9B C15B 121.7(4) . . ?
C10B C9B C15B 121.0(4) . . ?
C11B C10B C9B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 119.7(4) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
N7B C12B C11B 121.8(4) . . ?
N7B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C18B C13B C14B 119.2(4) . . ?
C18B C13B C3B 119.0(4) . . ?
C14B C13B C3B 121.8(4) . . ?
C15B C14B C13B 120.2(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C14B C15B C16B 119.3(4) . . ?
C14B C15B C9B 122.3(4) . . ?
C16B C15B C9B 118.4(4) . . ?
C15B C16B C17B 121.4(4) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C18B C17B C16B 118.5(4) . . ?
C18B C17B C19B 120.7(4) . . ?
C16B C17B C19B 120.7(4) . . ?
C17B C18B C13B 121.3(4) . . ?
C17B C18B H18B 119.4 . . ?
C13B C18B H18B 119.4 . . ?
C20C C19B C24C 116.2(11) . . ?
C24B C19B C20B 117.4(5) . . ?
C20C C19B C17B 122.0(8) . . ?
C24C C19B C17B 121.4(8) . . ?
C24B C19B C17B 121.5(5) . . ?
C20B C19B C17B 121.1(5) . . ?
C23B C22B N21B 124.8(6) . . ?
C23C C22B N21C 122.4(12) . . ?
C23B C22B H22B 117.6 . . ?
N21B C22B H22B 117.6 . . ?
N21B C20B C19B 119.3(7) . . ?
N21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C22B N21B C20B 117.0(7) . . ?
C22B C23B C24B 117.7(7) . . ?
C22B C23B H23B 121.2 . . ?
C24B C23B H23B 121.2 . . ?
C23B C24B C19B 123.7(7) . . ?
C23B C24B H24B 118.2 . . ?
C19B C24B H24B 118.2 . . ?
C19B C20C N21C 125.0(16) . . ?
C19B C20C H20C 117.5 . . ?
N21C C20C H20C 117.5 . . ?
C20C N21C C22B 113.2(13) . . ?
C22B C23C C24C 125(2) . . ?
C22B C23C H23C 117.5 . . ?
C24C C23C H23C 117.5 . . ?
C19B C24C C23C 117.3(18) . . ?
C19B C24C H24C 121.4 . . ?
C23C C24C H24C 121.4 . . ?
C1CC N1C C1CB 125.8(8) . . ?
C2CA N1C C1CB 117.4(6) . . ?
C1CC N1C C2CB 97.9(12) . . ?
C1CB N1C C2CB 97.6(9) . . ?
C2CA N1C C1CA 103.5(6) . . ?
C1CB N1C C1CA 98.8(5) . . ?
C1CC N1C Pd1 115.5(7) . . ?
C2CA N1C Pd1 112.5(5) . . ?
C1CB N1C Pd1 113.9(3) . . ?
C2CB N1C Pd1 96.1(8) . . ?
C1CA N1C Pd1 108.9(4) . . ?
N1C C1CB H1CD 109.5 . . ?
N1C C1CB H1CE 109.5 . . ?
H1CD C1CB H1CE 109.5 . . ?
N1C C1CB H1CF 109.5 . . ?
H1CD C1CB H1CF 109.5 . . ?
H1CE C1CB H1CF 109.5 . . ?
N1C C1CA H1CA 109.5 . . ?
N1C C1CA H1CB 109.5 . . ?
H1CA C1CA H1CB 109.5 . . ?
N1C C1CA H1CC 109.5 . . ?
H1CA C1CA H1CC 109.5 . . ?
H1CB C1CA H1CC 109.5 . . ?
N1C C2CA C3CA 98.4(7) . . ?
N1C C2CA H2CA 112.1 . . ?
C3CA C2CA H2CA 112.1 . . ?
N1C C2CA H2CB 112.1 . . ?
C3CA C2CA H2CB 112.1 . . ?
H2CA C2CA H2CB 109.7 . . ?
C2CA C3CA N4C 113.8(8) . . ?
C2CA C3CA H3CA 108.8 . . ?
N4C C3CA H3CA 108.8 . . ?
C2CA C3CA H3CB 108.8 . . ?
N4C C3CA H3CB 108.8 . . ?
H3CA C3CA H3CB 107.7 . . ?
N1C C1CC H1CG 109.5 . . ?
N1C C1CC H1CH 109.5 . . ?
H1CG C1CC H1CH 109.5 . . ?
N1C C1CC H1CI 109.5 . . ?
H1CG C1CC H1CI 109.5 . . ?
H1CH C1CC H1CI 109.5 . . ?
C3CB C2CB N1C 122.3(15) . . ?
C3CB C2CB H2CC 106.8 . . ?
N1C C2CB H2CC 106.8 . . ?
C3CB C2CB H2CD 106.8 . . ?
N1C C2CB H2CD 106.8 . . ?
H2CC C2CB H2CD 106.6 . . ?
N4C C3CB C2CB 94.8(13) . . ?
N4C C3CB H3CC 112.8 . . ?
C2CB C3CB H3CC 112.8 . . ?
N4C C3CB H3CD 112.8 . . ?
C2CB C3CB H3CD 112.8 . . ?
H3CC C3CB H3CD 110.2 . . ?
C4CD N4C C3CB 112.5(15) . . ?
C4CA N4C C4CB 119.0(12) . . ?
C4CA N4C C3CA 106.7(8) . . ?
C4CB N4C C3CA 107.5(11) . . ?
C4CD N4C C4CC 89.2(18) . . ?
C3CB N4C C4CC 106.5(9) . . ?
C4CD N4C Pd1 113.3(17) . . ?
C3CB N4C Pd1 120.3(8) . . ?
C4CA N4C Pd1 110.0(5) . . ?
C4CB N4C Pd1 113.2(9) . . ?
C3CA N4C Pd1 98.0(5) . . ?
C4CC N4C Pd1 110.2(6) . . ?
N4C C4CA H4CA 109.5 . . ?
N4C C4CA H4CB 109.5 . . ?
H4CA C4CA H4CB 109.5 . . ?
N4C C4CA H4CC 109.5 . . ?
H4CA C4CA H4CC 109.5 . . ?
H4CB C4CA H4CC 109.5 . . ?
N4C C4CB H4CD 109.5 . . ?
N4C C4CB H4CE 109.5 . . ?
H4CD C4CB H4CE 109.5 . . ?
N4C C4CB H4CF 109.5 . . ?
H4CD C4CB H4CF 109.5 . . ?
H4CE C4CB H4CF 109.5 . . ?
N4C C4CC H4CG 109.5 . . ?
N4C C4CC H4CH 109.5 . . ?
H4CG C4CC H4CH 109.5 . . ?
N4C C4CC H4CI 109.5 . . ?
H4CG C4CC H4CI 109.5 . . ?
H4CH C4CC H4CI 109.5 . . ?
N4C C4CD H4CJ 109.5 . . ?
N4C C4CD H4CK 109.5 . . ?
H4CJ C4CD H4CK 109.5 . . ?
N4C C4CD H4CL 109.5 . . ?
H4CJ C4CD H4CL 109.5 . . ?
H4CK C4CD H4CL 109.5 . . ?
C1DA N1D C2DA 116.6(10) . . ?
C1DD N1D C1DC 108.4(7) . . ?
C1DD N1D C2DB 111.4(7) . . ?
C1DC N1D C2DB 104.9(7) . . ?
C1DA N1D C1DB 107.5(9) . . ?
C2DA N1D C1DB 105.4(8) . . ?
C1DD N1D Pd2 113.7(5) . . ?
C1DA N1D Pd2 112.4(9) . . ?
C2DA N1D Pd2 103.5(5) . . ?
C1DC N1D Pd2 113.5(7) . . ?
C2DB N1D Pd2 104.5(4) . . ?
C1DB N1D Pd2 111.4(6) . . ?
N1D C1DA H1DA 109.5 . . ?
N1D C1DA H1DB 109.5 . . ?
H1DA C1DA H1DB 109.5 . . ?
N1D C1DA H1DC 109.5 . . ?
H1DA C1DA H1DC 109.5 . . ?
H1DB C1DA H1DC 109.5 . . ?
N1D C1DB H1DD 109.5 . . ?
N1D C1DB H1DE 109.5 . . ?
H1DD C1DB H1DE 109.5 . . ?
N1D C1DB H1DF 109.5 . . ?
H1DD C1DB H1DF 109.5 . . ?
H1DE C1DB H1DF 109.5 . . ?
C3D C2DA N1D 114.6(9) . . ?
C3D C2DA H2DA 108.6 . . ?
N1D C2DA H2DA 108.6 . . ?
C3D C2DA H2DB 108.6 . . ?
N1D C2DA H2DB 108.6 . . ?
H2DA C2DA H2DB 107.6 . . ?
N1D C1DC H1DG 109.5 . . ?
N1D C1DC H1DH 109.5 . . ?
H1DG C1DC H1DH 109.5 . . ?
N1D C1DC H1DI 109.5 . . ?
H1DG C1DC H1DI 109.5 . . ?
H1DH C1DC H1DI 109.5 . . ?
N1D C1DD H1DJ 109.5 . . ?
N1D C1DD H1DK 109.5 . . ?
H1DJ C1DD H1DK 109.5 . . ?
N1D C1DD H1DL 109.5 . . ?
H1DJ C1DD H1DL 109.5 . . ?
H1DK C1DD H1DL 109.5 . . ?
C3D C2DB N1D 112.3(8) . . ?
C3D C2DB H2DC 109.1 . . ?
N1D C2DB H2DC 109.1 . . ?
C3D C2DB H2DD 109.1 . . ?
N1D C2DB H2DD 109.1 . . ?
H2DC C2DB H2DD 107.9 . . ?
C2DB C3D N4D 117.6(6) . . ?
C2DA C3D N4D 118.3(6) . . ?
C2DA C3D H3DA 107.7 . . ?
N4D C3D H3DA 107.7 . . ?
C2DA C3D H3DB 107.7 . . ?
N4D C3D H3DB 107.7 . . ?
H3DA C3D H3DB 107.1 . . ?
C3D N4D C4DA 110.4(5) . . ?
C3D N4D C4DB 107.4(5) . . ?
C4DA N4D C4DB 108.6(4) . . ?
C3D N4D Pd2 105.2(3) . . ?
C4DA N4D Pd2 113.0(3) . . ?
C4DB N4D Pd2 112.0(3) . . ?
N4D C4DA H4DA 109.5 . . ?
N4D C4DA H4DB 109.5 . . ?
H4DA C4DA H4DB 109.5 . . ?
N4D C4DA H4DC 109.5 . . ?
H4DA C4DA H4DC 109.5 . . ?
H4DB C4DA H4DC 109.5 . . ?
N4D C4DB H4DD 109.5 . . ?
N4D C4DB H4DE 109.5 . . ?
H4DD C4DB H4DE 109.5 . . ?
N4D C4DB H4DF 109.5 . . ?
H4DD C4DB H4DF 109.5 . . ?
H4DE C4DB H4DF 109.5 . . ?
F2 B1 F1 111.1(4) . . ?
F2 B1 F3 110.6(4) . . ?
F1 B1 F3 110.2(4) . . ?
F2 B1 F4 108.0(4) . . ?
F1 B1 F4 108.5(4) . . ?
F3 B1 F4 108.3(4) . . ?
F7 B2 F6 110.1(4) . . ?
F7 B2 F8 112.9(5) . . ?
F6 B2 F8 109.9(4) . . ?
F7 B2 F5 109.1(4) . . ?
F6 B2 F5 104.9(4) . . ?
F8 B2 F5 109.6(4) . . ?
F12B B3 F11B 123.3(12) . . ?
F12A B3 F9A 116.8(10) . . ?
F12A B3 F11A 116.8(10) . . ?
F9A B3 F11A 111.3(7) . . ?
F12B B3 F9B 108.0(11) . . ?
F11B B3 F9B 108.1(12) . . ?
F12B B3 F10B 106.4(12) . . ?
F11B B3 F10B 105.1(11) . . ?
F9B B3 F10B 104.3(11) . . ?
F12A B3 F10A 100.7(9) . . ?
F9A B3 F10A 106.6(10) . . ?
F11A B3 F10A 102.4(9) . . ?
F15 B4 F14 117.8(17) . . ?
F15 B4 F13 128.5(18) . . ?
F14 B4 F13 113.2(16) . . ?
F15 B4 F16 92.8(15) . . ?
F14 B4 F16 96.6(15) . . ?
F13 B4 F16 87.6(16) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S N1S O1S 124.5(7) . . ?
O2S N1S C1S 118.3(6) . . ?
O1S N1S C1S 117.2(5) . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O4S N2S O3S 124.7(11) . . ?
O4S N2S C2S 118.8(12) . . ?
O3S N2S C2S 116.5(10) . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O6S N3S O7S 119.4(11) . . ?
O6S N3S C3S 131.8(12) . . ?
O7S N3S C3S 108.8(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1A 2.027(4) . ?
Pd1 N1B 2.027(4) . ?
Pd1 N4C 2.050(5) . ?
Pd1 N1C 2.054(5) . ?
Pd2 N7B 2.028(3) . ?
Pd2 N7A 2.032(3) . ?
Pd2 N1D 2.067(3) . ?
Pd2 N4D 2.072(3) . ?
N1A C2A 1.350(5) . ?
N1A C6A 1.358(7) . ?
C2A C3A 1.381(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(7) . ?
C3A C13A 1.494(6) . ?
C4A C5A 1.377(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.342(8) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N7A C12A 1.345(5) . ?
N7A C8A 1.345(5) . ?
C8A C9A 1.380(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(5) . ?
C9A C15A 1.475(5) . ?
C10A C11A 1.381(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.373(6) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.378(6) . ?
C13A C14A 1.393(5) . ?
C14A C15A 1.394(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(5) . ?
C16A C17A 1.399(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.392(6) . ?
C17A C19A 1.490(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.373(7) . ?
C19A C23A 1.382(6) . ?
C20A N21A 1.390(7) . ?
C20A H20A 0.9500 . ?
N21A C22A 1.385(8) . ?
C22A C24A 1.305(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.317(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N1B C2B 1.340(5) . ?
N1B C6B 1.352(6) . ?
C2B C3B 1.394(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.402(6) . ?
C3B C13B 1.476(6) . ?
C4B C5B 1.390(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.374(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N7B C8B 1.346(5) . ?
N7B C12B 1.355(5) . ?
C8B C9B 1.401(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.402(6) . ?
C9B C15B 1.477(6) . ?
C10B C11B 1.378(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.357(6) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.390(6) . ?
C13B C14B 1.405(6) . ?
C14B C15B 1.385(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.389(6) . ?
C16B C17B 1.394(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.386(6) . ?
C17B C19B 1.477(6) . ?
C18B H18B 0.9500 . ?
C19B C20C 1.353(18) . ?
C19B C24C 1.37(2) . ?
C19B C24B 1.373(9) . ?
C19B C20B 1.415(8) . ?
C22B C23C 1.18(2) . ?
C22B C23B 1.320(10) . ?
C22B N21B 1.380(10) . ?
C22B N21C 1.413(18) . ?
C22B H22B 0.9500 . ?
C20B N21B 1.385(9) . ?
C20B H20B 0.9500 . ?
C23B C24B 1.330(9) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C20C N21C 1.37(2) . ?
C20C H20C 0.9500 . ?
C23C C24C 1.38(2) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
N1C C1CC 1.254(13) . ?
N1C C2CA 1.387(10) . ?
N1C C1CB 1.480(6) . ?
N1C C2CB 1.631(17) . ?
N1C C1CA 1.701(12) . ?
C1CB H1CD 0.9800 . ?
C1CB H1CE 0.9800 . ?
C1CB H1CF 0.9800 . ?
C1CA H1CA 0.9800 . ?
C1CA H1CB 0.9800 . ?
C1CA H1CC 0.9800 . ?
C2CA C3CA 1.502(13) . ?
C2CA H2CA 0.9900 . ?
C2CA H2CB 0.9900 . ?
C3CA N4C 1.656(12) . ?
C3CA H3CA 0.9900 . ?
C3CA H3CB 0.9900 . ?
C1CC H1CG 0.9800 . ?
C1CC H1CH 0.9800 . ?
C1CC H1CI 0.9800 . ?
C2CB C3CB 1.539(16) . ?
C2CB H2CC 0.9900 . ?
C2CB H2CD 0.9900 . ?
C3CB N4C 1.375(13) . ?
C3CB H3CC 0.9900 . ?
C3CB H3CD 0.9900 . ?
N4C C4CD 1.36(5) . ?
N4C C4CA 1.458(10) . ?
N4C C4CB 1.54(3) . ?
N4C C4CC 1.749(14) . ?
C4CA H4CA 0.9800 . ?
C4CA H4CB 0.9800 . ?
C4CA H4CC 0.9800 . ?
C4CB H4CD 0.9800 . ?
C4CB H4CE 0.9800 . ?
C4CB H4CF 0.9800 . ?
C4CC H4CG 0.9800 . ?
C4CC H4CH 0.9800 . ?
C4CC H4CI 0.9800 . ?
C4CD H4CJ 0.9800 . ?
C4CD H4CK 0.9800 . ?
C4CD H4CL 0.9800 . ?
N1D C1DD 1.421(12) . ?
N1D C1DA 1.44(2) . ?
N1D C2DA 1.467(11) . ?
N1D C1DC 1.518(17) . ?
N1D C2DB 1.539(10) . ?
N1D C1DB 1.564(15) . ?
C1DA H1DA 0.9800 . ?
C1DA H1DB 0.9800 . ?
C1DA H1DC 0.9800 . ?
C1DB H1DD 0.9800 . ?
C1DB H1DE 0.9800 . ?
C1DB H1DF 0.9800 . ?
C2DA C3D 1.391(14) . ?
C2DA H2DA 0.9900 . ?
C2DA H2DB 0.9900 . ?
C1DC H1DG 0.9800 . ?
C1DC H1DH 0.9800 . ?
C1DC H1DI 0.9800 . ?
C1DD H1DJ 0.9800 . ?
C1DD H1DK 0.9800 . ?
C1DD H1DL 0.9800 . ?
C2DB C3D 1.355(12) . ?
C2DB H2DC 0.9900 . ?
C2DB H2DD 0.9900 . ?
C3D N4D 1.463(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
N4D C4DA 1.468(6) . ?
N4D C4DB 1.478(6) . ?
C4DA H4DA 0.9800 . ?
C4DA H4DB 0.9800 . ?
C4DA H4DC 0.9800 . ?
C4DB H4DD 0.9800 . ?
C4DB H4DE 0.9800 . ?
C4DB H4DF 0.9800 . ?
B1 F2 1.360(6) . ?
B1 F1 1.366(6) . ?
B1 F3 1.374(5) . ?
B1 F4 1.382(6) . ?
B2 F7 1.355(6) . ?
B2 F6 1.359(6) . ?
B2 F8 1.368(6) . ?
B2 F5 1.410(7) . ?
B3 F12B 1.277(12) . ?
B3 F11B 1.284(12) . ?
B3 F12A 1.292(11) . ?
B3 F9A 1.311(10) . ?
B3 F11A 1.326(10) . ?
B3 F9B 1.391(13) . ?
B3 F10B 1.486(13) . ?
B3 F10A 1.495(12) . ?
B4 F15 1.320(18) . ?
B4 F14 1.330(18) . ?
B4 F13 1.338(18) . ?
B4 F16 1.39(2) . ?
C1S N1S 1.467(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
N1S O2S 1.203(6) . ?
N1S O1S 1.232(7) . ?
C2S N2S 1.488(14) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S O4S 1.211(12) . ?
N2S O3S 1.235(13) . ?
C3S N3S 1.461(13) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N3S O6S 1.182(12) . ?
N3S O7S 1.183(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C2A C3A 2.7(7) . . . . ?
Pd1 N1A C2A C3A -174.8(4) . . . . ?
N1A C2A C3A C4A -1.0(7) . . . . ?
N1A C2A C3A C13A 175.9(4) . . . . ?
C2A C3A C4A C5A -1.7(8) . . . . ?
C13A C3A C4A C5A -178.5(5) . . . . ?
C3A C4A C5A C6A 2.6(10) . . . . ?
C4A C5A C6A N1A -0.9(10) . . . . ?
C2A N1A C6A C5A -1.8(8) . . . . ?
Pd1 N1A C6A C5A 175.8(5) . . . . ?
C12A N7A C8A C9A -1.5(6) . . . . ?
Pd2 N7A C8A C9A 176.2(3) . . . . ?
N7A C8A C9A C10A 1.8(6) . . . . ?
N7A C8A C9A C15A -174.9(4) . . . . ?
C8A C9A C10A C11A -1.0(6) . . . . ?
C15A C9A C10A C11A 175.6(4) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
C8A N7A C12A C11A 0.4(6) . . . . ?
Pd2 N7A C12A C11A -177.4(3) . . . . ?
C10A C11A C12A N7A 0.3(6) . . . . ?
C2A C3A C13A C18A -136.2(5) . . . . ?
C4A C3A C13A C18A 40.5(7) . . . . ?
C2A C3A C13A C14A 45.2(7) . . . . ?
C4A C3A C13A C14A -138.1(5) . . . . ?
C18A C13A C14A C15A -0.8(7) . . . . ?
C3A C13A C14A C15A 177.7(4) . . . . ?
C13A C14A C15A C16A 1.1(6) . . . . ?
C13A C14A C15A C9A -178.2(4) . . . . ?
C8A C9A C15A C16A 136.7(4) . . . . ?
C10A C9A C15A C16A -39.9(6) . . . . ?
C8A C9A C15A C14A -44.0(6) . . . . ?
C10A C9A C15A C14A 139.5(4) . . . . ?
C14A C15A C16A C17A 0.3(6) . . . . ?
C9A C15A C16A C17A 179.7(4) . . . . ?
C15A C16A C17A C18A -2.0(6) . . . . ?
C15A C16A C17A C19A 175.5(4) . . . . ?
C14A C13A C18A C17A -1.0(7) . . . . ?
C3A C13A C18A C17A -179.5(4) . . . . ?
C16A C17A C18A C13A 2.4(6) . . . . ?
C19A C17A C18A C13A -175.1(4) . . . . ?
C18A C17A C19A C20A 171.5(5) . . . . ?
C16A C17A C19A C20A -5.8(7) . . . . ?
C18A C17A C19A C23A -7.1(6) . . . . ?
C16A C17A C19A C23A 175.5(4) . . . . ?
C23A C19A C20A N21A 1.1(8) . . . . ?
C17A C19A C20A N21A -177.6(5) . . . . ?
C19A C20A N21A C22A -0.6(9) . . . . ?
C20A N21A C22A C24A -0.7(10) . . . . ?
C20A C19A C23A C24A -0.4(8) . . . . ?
C17A C19A C23A C24A 178.3(5) . . . . ?
N21A C22A C24A C23A 1.4(9) . . . . ?
C19A C23A C24A C22A -0.9(8) . . . . ?
C6B N1B C2B C3B -1.9(7) . . . . ?
Pd1 N1B C2B C3B -178.1(3) . . . . ?
N1B C2B C3B C4B 1.7(7) . . . . ?
N1B C2B C3B C13B -176.2(4) . . . . ?
C2B C3B C4B C5B -1.0(8) . . . . ?
C13B C3B C4B C5B 176.9(5) . . . . ?
C3B C4B C5B C6B 0.7(9) . . . . ?
C2B N1B C6B C5B 1.5(8) . . . . ?
Pd1 N1B C6B C5B 177.8(4) . . . . ?
C4B C5B C6B N1B -0.9(9) . . . . ?
C12B N7B C8B C9B 1.3(6) . . . . ?
Pd2 N7B C8B C9B -177.0(3) . . . . ?
N7B C8B C9B C10B -1.2(6) . . . . ?
N7B C8B C9B C15B 176.4(4) . . . . ?
C8B C9B C10B C11B 0.5(6) . . . . ?
C15B C9B C10B C11B -177.1(4) . . . . ?
C9B C10B C11B C12B 0.1(7) . . . . ?
C8B N7B C12B C11B -0.7(6) . . . . ?
Pd2 N7B C12B C11B 177.7(3) . . . . ?
C10B C11B C12B N7B 0.0(7) . . . . ?
C2B C3B C13B C18B 138.0(5) . . . . ?
C4B C3B C13B C18B -39.8(7) . . . . ?
C2B C3B C13B C14B -40.5(7) . . . . ?
C4B C3B C13B C14B 141.6(5) . . . . ?
C18B C13B C14B C15B 2.2(7) . . . . ?
C3B C13B C14B C15B -179.3(4) . . . . ?
C13B C14B C15B C16B -2.5(7) . . . . ?
C13B C14B C15B C9B 176.4(4) . . . . ?
C8B C9B C15B C14B 39.8(6) . . . . ?
C10B C9B C15B C14B -142.8(5) . . . . ?
C8B C9B C15B C16B -141.3(4) . . . . ?
C10B C9B C15B C16B 36.1(6) . . . . ?
C14B C15B C16B C17B 0.8(7) . . . . ?
C9B C15B C16B C17B -178.1(4) . . . . ?
C15B C16B C17B C18B 1.0(7) . . . . ?
C15B C16B C17B C19B -178.5(4) . . . . ?
C16B C17B C18B C13B -1.2(8) . . . . ?
C19B C17B C18B C13B 178.2(5) . . . . ?
C14B C13B C18B C17B -0.4(8) . . . . ?
C3B C13B C18B C17B -178.9(5) . . . . ?
C18B C17B C19B C20C -39.8(11) . . . . ?
C16B C17B C19B C20C 139.6(10) . . . . ?
C18B C17B C19B C24C 147.9(13) . . . . ?
C16B C17B C19B C24C -32.7(14) . . . . ?
C18B C17B C19B C24B -142.0(6) . . . . ?
C16B C17B C19B C24B 37.5(8) . . . . ?
C18B C17B C19B C20B 41.6(8) . . . . ?
C16B C17B C19B C20B -139.0(6) . . . . ?
C24B C19B C20B N21B 1.0(10) . . . . ?
C17B C19B C20B N21B 177.5(6) . . . . ?
C23B C22B N21B C20B -4.9(11) . . . . ?
C19B C20B N21B C22B 2.9(10) . . . . ?
N21B C22B C23B C24B 2.5(12) . . . . ?
C22B C23B C24B C19B 1.9(12) . . . . ?
C20B C19B C24B C23B -3.6(11) . . . . ?
C17B C19B C24B C23B 179.9(7) . . . . ?
C24C C19B C20C N21C -5(2) . . . . ?
C17B C19B C20C N21C -177.9(13) . . . . ?
C19B C20C N21C C22B -1(2) . . . . ?
C23C C22B N21C C20C 10(3) . . . . ?
N21C C22B C23C C24C -12(4) . . . . ?
C20C C19B C24C C23C 4(3) . . . . ?
C17B C19B C24C C23C 176.3(18) . . . . ?
C22B C23C C24C C19B 5(4) . . . . ?
C1CB N1C C2CA C3CA -85.3(9) . . . . ?
C1CA N1C C2CA C3CA 167.1(7) . . . . ?
Pd1 N1C C2CA C3CA 49.7(9) . . . . ?
N1C C2CA C3CA N4C -61.4(10) . . . . ?
C1CC N1C C2CB C3CB 76(2) . . . . ?
C1CB N1C C2CB C3CB -155.5(18) . . . . ?
Pd1 N1C C2CB C3CB -40(2) . . . . ?
N1C C2CB C3CB N4C 52(2) . . . . ?
C2CB C3CB N4C C4CD 101(2) . . . . ?
C2CB C3CB N4C C4CC -163.0(12) . . . . ?
C2CB C3CB N4C Pd1 -36.8(15) . . . . ?
C2CA C3CA N4C C4CA -72.0(11) . . . . ?
C2CA C3CA N4C C4CB 159.2(12) . . . . ?
C2CA C3CA N4C Pd1 41.7(9) . . . . ?
C1DA N1D C2DA C3D 85.9(15) . . . . ?
C1DB N1D C2DA C3D -154.9(11) . . . . ?
Pd2 N1D C2DA C3D -37.9(12) . . . . ?
C1DD N1D C2DB C3D -89.4(11) . . . . ?
C1DC N1D C2DB C3D 153.5(11) . . . . ?
Pd2 N1D C2DB C3D 33.8(10) . . . . ?
N1D C2DB C3D N4D -45.4(12) . . . . ?
N1D C2DA C3D N4D 36.9(15) . . . . ?
C2DB C3D N4D C4DA -91.5(9) . . . . ?
C2DA C3D N4D C4DA -135.9(9) . . . . ?
C2DB C3D N4D C4DB 150.2(8) . . . . ?
C2DA C3D N4D C4DB 105.8(9) . . . . ?
C2DB C3D N4D Pd2 30.7(9) . . . . ?
C2DA C3D N4D Pd2 -13.7(10) . . . . ?
